N-[4-[3-fluoro-4-[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide

C34H38F2N6O4 — CID 155539567

About N-[4-[3-fluoro-4-[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide

N-[4-[3-fluoro-4-[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide (PubChem CID 155539567) has the molecular formula C34H38F2N6O4 and a molecular weight of 632.71 g/mol. Its IUPAC name is N-[4-[3-fluoro-4-[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-fluoro-4-[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
• PubChem CID: 155539567
• Molecular Formula: C34H38F2N6O4
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.29
• IUPAC Name: N-[4-[3-fluoro-4-[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
• SMILES: CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(CC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)c(F)c4)ccn3)CC2)CC1
• InChI: InChI=1S/C34H38F2N6O4/c1-40-16-18-41(19-17-40)26-9-14-42(15-10-26)33(45)39-31-22-28(8-13-37-31)46-27-7-2-23(29(36)21-27)20-30(43)34(11-12-34)32(44)38-25-5-3-24(35)4-6-25/h2-8,13,21-22,26H,9-12,14-20H2,1H3,(H,38,44)(H,37,39,45)
• InChIKey: MXNQFNASDNFQMJ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 107.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-fluoro-4-[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?

The IUPAC name of N-[4-[3-fluoro-4-[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide (CID 155539567) is N-[4-[3-fluoro-4-[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[4-[3-fluoro-4-[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[4-[3-fluoro-4-[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide is CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(CC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)c(F)c4)ccn3)CC2)CC1.

What is the InChIKey of N-[4-[3-fluoro-4-[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?

The InChIKey is MXNQFNASDNFQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N6O4/c1-40-16-18-41(19-17-40)26-9-14-42(15-10-26)33(45)39-31-22-28(8-13-37-31)46-27-7-2-23(29(36)21-27)20-30(43)34(11-12-34)32(44)38-25-5-3-24(35)4-6-25/h2-8,13,21-22,26H,9-12,14-20H2,1H3,(H,38,44)(H,37,39,45).

What are the key properties of N-[4-[3-fluoro-4-[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?

N-[4-[3-fluoro-4-[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide has a molecular weight of 632.71 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-fluoro-4-[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 155539567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).